sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.170 Å
X-ray
2011-11-01
| Name: | Nitric oxide synthase, brain |
|---|---|
| ID: | NOS1_RAT |
| AC: | P29476 |
| Organism: | Rattus norvegicus |
| Reign: | Eukaryota |
| TaxID: | 10116 |
| EC Number: | 1.14.13.39 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 93 % |
| B | 7 % |
| B-Factor: | 48.307 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 2 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.392 | 2129.625 |
| % Hydrophobic | % Polar |
|---|---|
| 41.20 | 58.80 |
| According to VolSite | |
| HET Code: | HW4 |
|---|---|
| Formula: | C22H31FN3O |
| Molecular weight: | 372.499 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 51.52 % |
| Polar Surface area: | 64.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 7.85589 | 2.47944 | 24.9061 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| N1' | O | HOH- 6 | 2.93 | 160.03 | H-Bond (Ligand Donor) |
| F23 | CZ3 | TRP- 306 | 3.6 | 0 | Hydrophobic |
| C14 | CE | MET- 336 | 3.55 | 0 | Hydrophobic |
| C03 | CG | PRO- 565 | 3.87 | 0 | Hydrophobic |
| C04 | CB | PRO- 565 | 4.33 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 567 | 4.09 | 0 | Hydrophobic |
| C05 | CG2 | VAL- 567 | 3.77 | 0 | Hydrophobic |
| C4' | CG2 | VAL- 567 | 3.77 | 0 | Hydrophobic |
| C07 | CD1 | PHE- 584 | 3.61 | 0 | Hydrophobic |
| N02 | O | TRP- 587 | 2.73 | 150.02 | H-Bond (Ligand Donor) |
| N1' | OE1 | GLU- 592 | 3.28 | 0 | Ionic (Ligand Cationic) |
| N01 | OE1 | GLU- 592 | 2.71 | 162.64 | H-Bond (Ligand Donor) |
| N01 | OE2 | GLU- 592 | 3.39 | 138.14 | H-Bond (Ligand Donor) |
| N02 | OE2 | GLU- 592 | 2.93 | 167.03 | H-Bond (Ligand Donor) |
| C11 | CZ3 | TRP- 678 | 4.44 | 0 | Hydrophobic |
| C14 | CE2 | TYR- 706 | 4.1 | 0 | Hydrophobic |
| C12 | CE2 | TYR- 706 | 4.38 | 0 | Hydrophobic |
